1-(3,4-difluorophenyl)-1-phenylbutan-2-one

C16H14F2O — CID 167542388

IUPAC1-(3,4-difluorophenyl)-1-phenylbutan-2-one
SMILESCCC(=O)C(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2O/c1-2-15(19)16(11-6-4-3-5-7-11)12-8-9-13(17)14(18)10-12/h3-10,16H,2H2,1H3
InChIKeyKUIDKPWYRSKTKB-UHFFFAOYSA-N
MW260.28 g/mol
LogP4.08
Rot. Bonds4

About 1-(3,4-difluorophenyl)-1-phenylbutan-2-one

1-(3,4-difluorophenyl)-1-phenylbutan-2-one (PubChem CID 167542388) has the molecular formula C16H14F2O and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-1-phenylbutan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-1-phenylbutan-2-one
PubChem CID167542388
Molecular FormulaC16H14F2O
Molecular Weight260.28 g/mol
Exact Mass260.10
IUPAC Name1-(3,4-difluorophenyl)-1-phenylbutan-2-one
SMILESCCC(=O)C(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2O/c1-2-15(19)16(11-6-4-3-5-7-11)12-8-9-13(17)14(18)10-12/h3-10,16H,2H2,1H3
InChIKeyKUIDKPWYRSKTKB-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
1,1-bis(3,4-difluorophenyl)pentan-3-one
CID 142067469
1-fluoro-1-phenylbutan-2-one
CID 90470836
1-(3,4-difluorophenyl)-2-ethoxy-2-phenylethanol
CID 116757203
1,1,5,5-tetraphenylpentane-2,4-dione
CID 22951899
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-phenylpentanamide
CID 31195240
N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
CID 174417631
N-(3,4-difluorophenyl)-2,2-diphenylacetamide
CID 887699
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-1-phenylbutan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-1-phenylbutan-2-one (CID 167542388) is 1-(3,4-difluorophenyl)-1-phenylbutan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-1-phenylbutan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-1-phenylbutan-2-one is CCC(=O)C(c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-1-phenylbutan-2-one?
The InChIKey is KUIDKPWYRSKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O/c1-2-15(19)16(11-6-4-3-5-7-11)12-8-9-13(17)14(18)10-12/h3-10,16H,2H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-1-phenylbutan-2-one?
1-(3,4-difluorophenyl)-1-phenylbutan-2-one has a molecular weight of 260.28 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-1-phenylbutan-2-one is sourced from PubChem (CID 167542388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).